Methyl oleanolate

C31H50O3CAS 1724-17-0470.74 g/mol

Open in Covalent MOL file
OOOH
AlcoholAlkeneEster

Properties

Molecular formula
C31H50O3
Molar mass
470.74 g/mol
Exact mass
470.3760 Da
Melting point
203 °C
logP
7.32Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1
Stereocentres
S, S, R, R, S, R, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
1724-17-0
SMILES
COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey
BTXWOKJOAGWCSN-JBYJGCOVSA-N
InChI
InChI=1S/C31H50O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-24,32H,10-19H2,1-8H3/t21-,22-,23+,24-,28-,29+,30+,31-/m0/s1

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Names and synonyms

7 names
  • Olean-12-en-28-oic acid, 3-hydroxy-, methyl ester, (3β)-
  • Olean-12-en-28-oic acid, 3β-hydroxy-, methyl ester
  • Oleanolic acid methyl ester
  • Virgaureagenin B methyl ester
  • Methyl 3β-hydroxyolean-12-en-28-oate
  • Methyl (3β)-3-Hydroxyolean-12-en-28-oate
  • Methyl oleanate

Work with Methyl oleanolate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Oleanolic acid508-02-178 % similar Beta-amyrin559-70-672 % similar (+)-Erythrodiol545-48-268 % similar Echinocystic acid510-30-564 % similar Hederagenin465-99-664 % similar Wilforlide A84104-71-264 % similar Oleanolic acid acetate4339-72-460 % similar Maslinic acid4373-41-559 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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